Vespertilin
Basic information
- CAS
33282-87-0- Standard SMILES
C[C@@H]1C(=O)O[C@H]2C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]21- InChIKey
NROZBIHZZUIGDJ-VEVNUCLGSA-N- Molecular formula
- C22H32O3
- Average molar mass
- 344.5 g/mol
- Monoisotopic mass
- 344.23514488
Names & identifiers
- Preferred name
- Vespertilin
- IUPAC
- (1S,2S,4S,7S,8R,9S,12S,13R,16S)-16-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-6-one
- English name
- (20S)-3β,16β-Dihydroxypregn-5-ene-20-carboxylic acid γ-lactone
- Molecular formula
- C22H32O3
- Molecular weight
- 344.48768
Names & synonyms
Vespertilin33282-87-0RefChem:388351(1S,2S,4S,7S,8R,9S,12S,13R,16S)-16-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-6-oneSCHEMBL29824273DTXSID30954921(20S)-3beta-Hydroxy-20-methyl-16beta,17alpha-16,21-epoxypregn-5-en-21-one2-Hydroxy-4a,6a,7-trimethyl-1,2,3,4,4a,4b,5,6,6a,6b,7,9a,10,10a,10b,11-hexadecahydro-8H-naphtho[2',1':4,5]indeno[2,1-b]furan-8-oneDiosgenin lactone(20S)-3β,16β-Dihydroxypregn-5-ene-20-carboxylic acid γ-lactonePregn-5-ene-20-carboxylic acid, 3,16-dihydroxy-, γ-lactone, (3β,16β,20S)-
Database identifiers
- CAS
33282-87-0- PubChem CID
- 182121
- DTXSID
DTXSID30954921- Nikkaji
- J19.171J
Properties
Computed structural properties
- XLogP
- 4.3
- Topological polar surface area
- 46.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 639
Physicochemical properties
- Boiling point
- 503.9 · 503.9±50.0 °C(Predicted)
- Density
- 1.16 · 1.16±0.1 g/cm3(Predicted)
- pka
- 15.02 · 15.02±0.70(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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